MMsINC Database Search


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MMsINC code: MMs00341031

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NCCCNC(=O)c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O3/c1-14-5-7-16(8-6-14)24-13-17(22)20-10-3-11-21-18(23)15-4-2-9-19-12-15/h2,4-9,12H,3,10-11,13H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3849 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.96585	SlogP: 1.70512	Reactive groups: 0

Topological Properties
Globularity: 0.00472475	Sterimol/B1: 2.37901	Sterimol/B2: 2.51227	Sterimol/B3: 2.92852
Sterimol/B4: 5.30552	Sterimol/L: 23.0482

Surface and Volume Properties
Accessible surface: 651.533	Positive charged surface: 438.14	Negative charged surface: 213.393	Volume: 323.125
Hydrophobic surface: 528.152	Hydrophilic surface: 123.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.